3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide

C19H22N4O5S2 — CID 24673304

IUPAC3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide
SMILESCOc1ccc(NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1NS(C)(=O)=O
InChIInChI=1S/C19H22N4O5S2/c1-11-12(2)29-18-17(11)19(25)23(10-20-18)8-7-16(24)21-13-5-6-15(28-3)14(9-13)22-30(4,26)27/h5-6,9-10,22H,7-8H2,1-4H3,(H,21,24)
InChIKeyLMLAHEHZSKFHDG-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.48
Rot. Bonds7

About 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide (PubChem CID 24673304) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide
PubChem CID24673304
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide
SMILESCOc1ccc(NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1NS(C)(=O)=O
InChIInChI=1S/C19H22N4O5S2/c1-11-12(2)29-18-17(11)19(25)23(10-20-18)8-7-16(24)21-13-5-6-15(28-3)14(9-13)22-30(4,26)27/h5-6,9-10,22H,7-8H2,1-4H3,(H,21,24)
InChIKeyLMLAHEHZSKFHDG-UHFFFAOYSA-N
XLogP2.48
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-methoxy-3-(4-methoxyphenoxy)phenyl]propanamide
CID 24626194
N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55533182
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 46467535
2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
CID 31117601
methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate
CID 24684276
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39970656
N-(2-chloro-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16616506
N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30292543
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methoxyphenoxy)-3-pyridinyl]propanamide
CID 55661375
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(piperidine-1-carbonyl)phenyl]propanamide
CID 55861943

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide (CID 24673304) is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide is COc1ccc(NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1NS(C)(=O)=O.
What is the InChIKey of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide?
The InChIKey is LMLAHEHZSKFHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-11-12(2)29-18-17(11)19(25)23(10-20-18)8-7-16(24)21-13-5-6-15(28-3)14(9-13)22-30(4,26)27/h5-6,9-10,22H,7-8H2,1-4H3,(H,21,24).
What are the key properties of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide?
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide has a molecular weight of 450.54 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide is sourced from PubChem (CID 24673304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).